CID 455822

Chembl338550

Structural Information

Molecular Formula
C21H25NO6
SMILES
CC(C)CC(=O)NC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
InChI
InChI=1S/C21H25NO6/c1-11(2)10-15(24)22-18-17-14(28-21(4,5)20(18)26-12(3)23)8-6-13-7-9-16(25)27-19(13)17/h6-9,11,18,20H,10H2,1-5H3,(H,22,24)
InChIKey
JJNKLEBFZOYUFU-UHFFFAOYSA-N
Compound name
[8,8-dimethyl-10-(3-methylbutanoylamino)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.16818 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17546 190.6
[M+Na]+ 410.15740 197.7
[M-H]- 386.16090 197.1
[M+NH4]+ 405.20200 203.4
[M+K]+ 426.13134 198.3
[M+H-H2O]+ 370.16544 183.2
[M+HCOO]- 432.16638 205.2
[M+CH3COO]- 446.18203 226.7
[M+Na-2H]- 408.14285 193.5
[M]+ 387.16763 196.7
[M]- 387.16873 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.